(3aR,5S,8aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 212616
• Molecular Formular: C27H36N2O4
• Molecular Mass: 452.58574
• Monoisotopic Mass: 452.26750764
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccc3c(c1)OCO3)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12-13,18,20-21,25H,3-4,7-11,14-17H2,1-2H3/t18-,20+,21?,25+,27+/m0/s1
• InChIKey: APFKHXCMEWDFGX-PWBHNZDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164268526
• PubChem CID: 16404562

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.971595
• LogD (pH = 7.4): 2.7345662
• Log P: 3.7811885
• Molar Refractivity: 127.3976 cm^3
• Polarizability: 50.281197 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds